CAS RN: 55804-70-1
Coumarin 307
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS55804-70-1
- Purity/Analytical Methods: >99.0%
55804-70-1 / 7-(ethylamino)-6-methyl-4-(trifluoromethyl)chromen-2-one
Basic Information
CAS
55804-70-1
Multi CAS
No
Molecular Formula
C13F3H12NO2
Molecular Weight
271.230000
Exact Mass
271.082013
InChI
InChI=1S/C13H12F3NO2/c1-3-17-10-6-11-8(4-7(10)2)9(13(14,15)16)5-12(18)19-11/h4-6,17H,3H2,1-2H3
InChIKey
NRZJOTSUPLCYDJ-UHFFFAOYSA-N
Physical Properties
Physical Description
Powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.39
TPSA
42.24
LogP / Solubility
WLOGP
3.55
MLOGP
3.13
XLogP3
3.1
Consensus LogP
3.26
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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